[QE-users] supercell
Yue-Wen Fang
yuewen.fang at gmail.com
Sat Jul 4 09:36:10 CEST 2020
You can refer to Phonopy's webpage directly in which Dr. Togo has already
shown several examples using Phonopy+QE.
You were using the "finite displacement method" of supercells to get the
force constants, thus the supercell structures used for force calculations
were defined with "finite displacements", that was why you saw the
reduction of symmetry.
Neelam Swarnkar <neelamswarnkar35 at gmail.com> 于2020年7月3日周五 下午5:31写道：
> Thanks for the reply .
>
> Can anyone share a user guide or tutorial of phonopy . which has working
> techniques of phonopy, how to define the structure, and how to obtain
> required parameters.
>
> On Thu, Jul 2, 2020 at 9:08 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
>> > I make a supercell of dim 2 1 1 . But in the unit cell , I define a
>> > space group R-3c (167) rhombohedral structure , but after making the
>> > supercell its space group changed to C2 (5) .
>>
>> This is not just a supercell, atoms are moved to phonons via force
>> constants. Symmetry is reduced.
>>
>> > so it can be possible or either error .
>> > I don't know about phonopy , that's why I have a doubt.
>> > also after running the above command. There are too many
>> supercell001.in
>> > <http://supercell001.in> upto supercell072.in <http://supercell072.in>.
>> > which one is correct. for further scf, nscf, relax calculation in QE.
>>
>> All of them. I.e. phonopy needs 72 calculations of forces in order to
>> compute all the force constants. Btw a 2x1x1 supercell is very likely
>> going to be too small for whatever you want to compute.
>>
>> cheers
>>
>> >
>> >
>> > pl. Suggest me.
>> >
>> > On Thu, Jul 2, 2020 at 3:16 PM Neelam Swarnkar
>> > <neelamswarnkar35 at gmail.com <mailto:neelamswarnkar35 at gmail.com>> wrote:
>> >
>> > Thanks for reply
>> >
>> >
>> > On Thu, Jul 2, 2020, 12:37 PM Saibabu Madas
>> > <Saibabu.Madas at eli-alps.hu <mailto:Saibabu.Madas at eli-alps.hu>>
>> wrote:
>> >
>> > Dear Neelam Swarnkar,
>> >
>> >
>> > I believe the space between "dim" and " =" in the phonopy
>> > command is causing the error. Please try the following command:
>> >
>> > "phonopy --qe -d --dim="2 1 1" -c filename.in <
>> http://filename.in>"
>> >
>> >
>> > Best regards,
>> >
>> > *Madas Saibabu*
>> >
>> > Early Stage Researcher
>> >
>> >
>> > *ELI-HU Non-Profit Ltd.*
>> >
>> > Computational and Applied Materials Science Group
>> >
>> > Attosecond and Strong Field Science division
>> >
>> > HQ: H-6728 Szeged, Wolfgang Sandner utca 3.
>> >
>> > E-mail: Saibabu.Madas at eli-alps.hu
>> > <mailto:Saibabu.Madas at eli-alps.hu>
>> >
>> > Website: www.eli-alps.hu <http://www.eli-alps.hu>
>> >
>> >
>> ------------------------------------------------------------------------
>> > *From:* users <users-bounces at lists.quantum-espresso.org
>> > <mailto:users-bounces at lists.quantum-espresso.org>> on behalf of
>> > Neelam Swarnkar <neelamswarnkar35 at gmail.com
>> > <mailto:neelamswarnkar35 at gmail.com>>
>> > *Sent:* Thursday, July 2, 2020 7:00
>> > *To:* Quantum ESPRESSO users Forum
>> > *Subject:* [QE-users] supercell
>> > Dear expert and all
>> >
>> > I am making a supercell of dim 2 1 1, i already installed
>> > phonopy-2.6.0 version , but it is showing me an error.
>> >
>> > this is my input file
>> >
>> >
>> > &control
>> > calculation = 'scf',
>> > prefix = '2d_exc1',
>> > outdir = './tmp/'
>> > pseudo_dir = './'
>> >
>> >
>> > /
>> > &system
>> > ibrav = 0,
>> > celldm(1)= 23.1132402,
>> > celldm(3)= 1.016106614,
>> > nat = 12,
>> > ntyp = 2,
>> > ecutwfc = 27,
>> > ecutrho = 136
>> >
>> > /
>> > &electrons
>> > mixing_beta = 0.6
>> > /
>> >
>> > ATOMIC_SPECIES
>> > Zn 60.00 Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
>> > Sb 102.00 Sb.pbe-n-kjpaw_psl.1.0.0.UPF
>> >
>> >
>> > ATOMIC_POSITIONS crystal
>> > Zn 1.000000 0.866025 1.016107
>> > Zn 1.016107 1.000000 0.866025
>> > Zn 0.866025 1.016107 1.000000
>> > Zn -0.366025 -0.500000 -0.516107
>> > Zn -0.516107 -0.366025 -0.500000
>> > Zn -0.500000 -0.516107 -0.366025
>> > Sb -1.000000 -0.866025 -1.016107
>> > Sb -1.016107 -1.000000 -0.866025
>> > Sb -0.866025 -1.016107 -1.000000
>> > Sb 0.366025 0.500000 0.516107
>> > Sb 0.516107 0.366025 0.500000
>> > Sb 0.500000 0.516107 0.366025
>> >
>> >
>> > K_POINTS (automatic)
>> >
>> > 4 4 4 0 0 0
>> >
>> >
>> > CELL_PARAMETERS angstrom
>> >
>> > 12.2309951090 0.0000000000 0.0000000000
>> > -6.1154975550 10.5923524780 0.0000000000
>> > 0.0000000000 0.0000000000 12.4279950260
>> >
>> > I don't know what's wrong in my input file.
>> >
>> >
>> >
>> ------------------------------------------------------------------------
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>> --
>> Lorenzo Paulatto - Paris
>> _______________________________________________
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--
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD
Tokyo Institute of Technology, Japan
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